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arXiv:2208.07957 · Multiscale Modeling and Simulation

Uniform Observable Error Bounds of Trotter Formulae for the Semiclassical Schrödinger Equation

Yonah Borns-Weil, Di Fang

Published Jan 16, 2025• 5 citations
arXivHTMLPDF

Abstract

Abstract. Known as the no fast-forwarding theorem in quantum computing (see, e.g., Theorem 3 in [D. W. Berry et al., Comm. Math. Phys., 270 (2007), pp. 359–371], Theorem 5 in [A. M. Childs, Comm. Math. Phys., 294 (2010), pp. 581–603], and [R. Kothari, Efficient Simulation of Hamiltonians, M.S. thesis, University of Waterloo, 2010]), the simulation time for the Hamiltonian evolution is typically [Formula: see text], which essentially states that one cannot go across the multiple scales as the simulation time for the Hamiltonian evolution needs to be strictly greater than the physical time. We demonstrated in the context of the semiclassical Schrödinger equation that the computational cost for a class of observables can be much lower than the state-of-the-art bounds. In the semiclassical regime (the effective Planck constant [Formula: see text]), the operator norm of the Hamiltonian is [Formula: see text]. We show that the number of Trotter steps used for the observable evolution can be [Formula: see text], that is, to simulate some observables of the Schrödinger equation on a quantum scale only takes the simulation time comparable to the classical scale. In terms of error analysis, we improve the additive observable error bounds in [C. Lasser and C. Lubich, Acta Numer., 29 (2020), pp. 229–401] to uniform-in-[Formula: see text] observable error bounds. This is, to our knowledge, the first uniform observable error bound for the semiclassical Schrödinger equation without sacrificing the convergence order of the numerical method. Based on semiclassical calculus and discrete microlocal analysis, our result showcases the potential improvements taking advantage of multiscale properties, such as the smallness of the effective Planck constant, and of the underlying dynamics, and sheds light on going across the scale for quantum dynamics simulation.

DOI
10.1137/23m1583922

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Abstract. Known as the no fast-forwarding theorem in quantum computing (see, e.g., Theorem 3 in [D. W. Berry et al., Comm. Math. Phys., 270 (2007), pp. 359–371], Theorem 5 in [A. M. Childs, Comm. Math. Phys., 294 (2010), pp. 581–603], and [R. Kothari, Efficient Simulation of Hamiltonians, M.S. thesis, University of Waterloo, 2010]), the simulation time for the Hamiltonian evolution is typically [Formula: see text], which essentially states that one cannot go across the multiple scales as the simulation time for the Hamiltonian evolution needs to be strictly greater than the physical time. We demonstrated in the context of the semiclassical Schrödinger equation that the computational cost for a class of observables can be much lower than the state-of-the-art bounds. In the semiclassical regime (the effective Planck constant [Formula: see text]), the operator norm of the Hamiltonian is [Formula: see text]. We show that the number of Trotter steps used for the observable evolution can be [Formula: see text], that is, to simulate some observables of the Schrödinger equation on a quantum scale only takes the simulation time comparable to the classical scale. In terms of error analysis, we improve the additive observable error bounds in [C. Lasser and C. Lubich, Acta Numer., 29 (2020), pp. 229–401] to uniform-in-[Formula: see text] observable error bounds. This is, to our knowledge, the first uniform observable error bound for the semiclassical Schrödinger equation without sacrificing the convergence order of the numerical method. Based on semiclassical calculus and discrete microlocal analysis, our result showcases the potential improvements taking advantage of multiscale properties, such as the smallness of the effective Planck constant, and of the underlying dynamics, and sheds light on going across the scale for quantum dynamics simulation.
The accuracy of quantum dynamics simulation is usually measured by the error of the unitary evolution operator in the operator norm, which in turn depends on certain norm of the Hamiltonian. For unbounded operators, after suitable discretization, the norm of the Hamiltonian can be very large, which significantly increases the simulation cost. However, the operator norm measures the worst-case error of the quantum simulation, while practical simulation concerns the error with respect to a given initial vector at hand. We demonstrate that under suitable assumptions of the Hamiltonian and the initial vector, if the error is measured in terms of the vector norm, the computational cost may not increase at all as the norm of the Hamiltonian increases using Trotter type methods. In this sense, our result outperforms all previous error bounds in the quantum simulation literature. Our result extends that of [Jahnke, Lubich, BIT Numer. Math. 2000] to the time-dependent setting. We also clarify the existence and the importance of commutator scalings of Trotter and generalized Trotter methods for time-dependent Hamiltonian simulations.
Adiabatic quantum computing is a general framework for preparing eigenstates of Hamiltonians on quantum devices. However, its digital implementation requires an efficient Hamiltonian simulation subroutine, which may introduce extra computational overhead or complicated quantum control logic. In this work, we show that the time-step sizes in time discretization can be much larger than expected, and the overall complexity is greatly reduced. Remarkably, regardless of the general convergence order of the numerical method, we can choose a uniform time-step size independent of tolerated error and evolution time for sufficiently accurate simulation. Furthermore, with the boundary cancellation condition where the continuous diabatic errors are exponentially suppressed, we provide strong evidence for a superpolynomial convergence of first-order Trotter with uniform time-step size. We apply our analysis to the example of adiabatic unstructured search and show several preferable features of the Trotterized adiabatic approach: It can match the Grover lower bound, it does not require knowledge of the number of marked states, and its performance can be asymptotically comparable with that of the quantum approximate optimization algorithm.
Trotter product formulas are a leading approach for Hamiltonian simulation on quantum computers, yet their practical performance has remained difficult to assess due to the challenge of accurately estimating the Trotter error. In this work, we develop new theoretical results, algorithms, and software tools that advance the state-of-the-art in Trotter error estimation by orders of magnitude in both scale and accuracy. On the theoretical side, we prove that in the asymptotic limit the error of a product formula depends on the diagonal elements of the Baker-Campbell-Hausdorff (BCH) error operator in the eigenbasis of the Hamiltonian, rather than its full spectral norm -- yielding an improved scaling for Hamiltonian simulation using product formulas. On the algorithmic side, we introduce a compact representation of the BCH expansion that reduces the number of commutators from O(n3)\mathcal{O}(n^3)O(n3) to O(n)\mathcal{O}(n)O(n) for second-order, and from O(n5)\mathcal{O}(n^5)O(n5) to O(n2)\mathcal{O}(n^2)O(n2) for fourth-order formulas on nnn fragments, complemented by an importance sampling scheme to further reduce the computational cost. We provide implementations of these techniques in software and demonstrate their power on two applications: (i) X-ray absorption spectroscopy of an electronic Hamiltonian (Li4_44​Mn2_22​O) at up to 56 qubits using tensor networks; and (ii) vibronic dynamics of naphthalene at over 100 qubits using ML-MCTDH, where we find that naive analytical bounds overestimate the required number of Trotter steps by nearly five orders of magnitude. Our framework enables, for the first time, the accurate estimation of Trotter error at practically relevant system sizes, providing a foundation for fair algorithmic comparisons and rational design of product formulas.
Multi-product formulas (MPFs) are linear combinations of Trotter circuits offering high-quality simulation of Hamiltonian time evolution with fewer Trotter steps. Here we report two contributions aimed at making multi-product formulas more viable for near-term quantum simulations. First, we extend the theory of Trotter error with commutator scaling developed by Childs [A. M. Childs , ] to multi-product formulas. Our result implies that multi-product formulas can achieve a quadratic reduction of Trotter error in 1-norm (nuclear norm) on arbitrary time intervals compared with the regular product formulas without increasing the required circuit depth or qubit connectivity. The number of circuit repetitions grows only by a constant factor. Second, we introduce dynamic multi-product formulas with time-dependent coefficients chosen to minimize a certain efficiently computable proxy for the Trotter error. We use a minimax estimation method to make dynamic multi-product formulas robust to uncertainty from algorithmic errors, sampling, and hardware noise. We call this method the minimax MPF and we provide a rigorous bound on its error. Published by the American Physical Society 2024
Efficient error estimates for the Trotter product formula are central in quantum computing, mathematical physics, and numerical simulations. However, the Trotter error's dependency on the input state and its application to unbounded operators remains unclear. Here, we present a general theory for error estimation, including higher-order product formulas, with explicit input state dependency. Our approach overcomes two limitations of the existing operator-norm estimates in the literature. First, previous bounds are too pessimistic as they quantify the worst-case scenario. Second, previous bounds become trivial for unbounded operators and cannot be applied to a wide class of Trotter scenarios, including atomic and molecular Hamiltonians. Our method enables analytical treatment of Trotter errors in chemistry simulations, illustrated through a case study on the hydrogen atom. Our findings reveal the following: (i) for states with fat-tailed energy distribution, such as low-angular-momentum states of the hydrogen atom, the Trotter error scales worse than expected (sublinearly) in the number of Trotter steps; (ii) certain states do not admit an advantage in the scaling from higher-order Trotterization and, thus, the higher-order Trotter hierarchy breaks down for these states, including the hydrogen atom's ground state; (iii) the scaling of higher-order Trotter bounds might depend on the order of the Hamiltonians in the Trotter product for states with fat-tailed energy distribution. Physically, the enlarged Trotter error is caused by the atom's ionization due to the Trotter dynamics. Mathematically, we find that certain domain conditions are not satisfied by some states so higher moments of the potential and kinetic energies diverge. Our analytical error analysis agrees with numerical simulations, indicating that we can estimate the state-dependent Trotter error scaling genuinely. Published by the American Physical Society 2024
Efficiently simulating many-body quantum systems with Coulomb interactions is a fundamental question in quantum physics, quantum chemistry, and quantum computing, yet it presents unique challenges: the Hamiltonian is an unbounded operator; its Hilbert space dimension grows exponentially with particle number; and the Coulomb potential is singular, long-ranged, and non-smooth, violating the regularity assumptions of many prior state-of-the-art many-body simulation analyses. In this work, we establish rigorous error bounds for Trotter formulas applied to these systems. Our first main result shows that for general initial conditions in the domain of the Hamiltonian, second-order Trotter achieves a 1/41/41/4 convergence rate with explicit polynomial dependence of the error prefactor on the particle number. The polynomial dependence on system size suggests that the algorithm remains quantumly efficient, even without introducing any regularization of the Coulomb singularity. Such a worst-case rate has been observed in prior work for the hydrogen ground state, demonstrating its physical relevance. We further establish one-step local error lower bounds of order 5/45/45/4 for both formulas, showing that the local exponent is sharp. Our second main result identifies a set of physically meaningful conditions on the initial state under which the convergence rates improve, with the full first-order and second-order rates recovered at sufficiently high angular momentum. Our theoretical findings are consistent with prior numerical observations. Our third main result establishes improved convergence rates for many-body fermionic Coulomb systems with initial data of different Sobolev regularity. In particular, even without imposing any additional regularity beyond the natural domain of the Hamiltonian, both the first- and second-order Trotter formulas converge with rate 1/21/21/2, rather than the general 1/41/41/4 rate.